2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one

C50H48N10O15S6 — CID 157329996

IUPAC2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one
SMILESCOc1ccc(/N=C2/NC(=O)CS2)c(C(=O)O)c1.COc1ccc(/N=C2\NC(=O)/C(=C/c3cnc(NC(=O)C4CC4)s3)S2)c(C(=O)O)c1.COc1ccc(N)c(C(=O)O)c1.CSC1=NC(=O)CS1.O=Cc1cnc(NC(=O)C2CC2)s1
InChIInChI=1S/C19H16N4O5S2.C11H10N2O4S.C8H8N2O2S.C8H9NO3.C4H5NOS2/c1-28-10-4-5-13(12(6-10)17(26)27)21-19-23-16(25)14(30-19)7-11-8-20-18(29-11)22-15(24)9-2-3-9;1-17-6-2-3-8(7(4-6)10(15)16)12-11-13-9(14)5-18-11;11-4-6-3-9-8(13-6)10-7(12)5-1-2-5;1-12-5-2-3-7(9)6(4-5)8(10)11;1-7-4-5-3(6)2-8-4/h4-9H,2-3H2,1H3,(H,26,27)(H,20,22,24)(H,21,23,25);2-4H,5H2,1H3,(H,15,16)(H,12,13,14);3-5H,1-2H2,(H,9,10,12);2-4H,9H2,1H3,(H,10,11);2H2,1H3/b14-7-;;;;
InChIKeyBFEFNDQQGJFBEW-SYWCDPRHSA-N
MW1221.39 g/mol
LogP7.59
Rot. Bonds14

About 2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one

2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 157329996) has the molecular formula C50H48N10O15S6 and a molecular weight of 1221.39 g/mol. Its IUPAC name is 2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID157329996
Molecular FormulaC50H48N10O15S6
Molecular Weight1221.39 g/mol
Exact Mass1220.16
IUPAC Name2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one
SMILESCOc1ccc(/N=C2/NC(=O)CS2)c(C(=O)O)c1.COc1ccc(/N=C2\NC(=O)/C(=C/c3cnc(NC(=O)C4CC4)s3)S2)c(C(=O)O)c1.COc1ccc(N)c(C(=O)O)c1.CSC1=NC(=O)CS1.O=Cc1cnc(NC(=O)C2CC2)s1
InChIInChI=1S/C19H16N4O5S2.C11H10N2O4S.C8H8N2O2S.C8H9NO3.C4H5NOS2/c1-28-10-4-5-13(12(6-10)17(26)27)21-19-23-16(25)14(30-19)7-11-8-20-18(29-11)22-15(24)9-2-3-9;1-17-6-2-3-8(7(4-6)10(15)16)12-11-13-9(14)5-18-11;11-4-6-3-9-8(13-6)10-7(12)5-1-2-5;1-12-5-2-3-7(9)6(4-5)8(10)11;1-7-4-5-3(6)2-8-4/h4-9H,2-3H2,1H3,(H,26,27)(H,20,22,24)(H,21,23,25);2-4H,5H2,1H3,(H,15,16)(H,12,13,14);3-5H,1-2H2,(H,9,10,12);2-4H,9H2,1H3,(H,10,11);2H2,1H3/b14-7-;;;;
InChIKeyBFEFNDQQGJFBEW-SYWCDPRHSA-N
XLogP7.59
TPSA379.01 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001221.39
LogP ≤ 57.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one (CID 157329996) is 2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one is COc1ccc(/N=C2/NC(=O)CS2)c(C(=O)O)c1.COc1ccc(/N=C2\NC(=O)/C(=C/c3cnc(NC(=O)C4CC4)s3)S2)c(C(=O)O)c1.COc1ccc(N)c(C(=O)O)c1.CSC1=NC(=O)CS1.O=Cc1cnc(NC(=O)C2CC2)s1.
What is the InChIKey of 2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is BFEFNDQQGJFBEW-SYWCDPRHSA-N. The full InChI is InChI=1S/C19H16N4O5S2.C11H10N2O4S.C8H8N2O2S.C8H9NO3.C4H5NOS2/c1-28-10-4-5-13(12(6-10)17(26)27)21-19-23-16(25)14(30-19)7-11-8-20-18(29-11)22-15(24)9-2-3-9;1-17-6-2-3-8(7(4-6)10(15)16)12-11-13-9(14)5-18-11;11-4-6-3-9-8(13-6)10-7(12)5-1-2-5;1-12-5-2-3-7(9)6(4-5)8(10)11;1-7-4-5-3(6)2-8-4/h4-9H,2-3H2,1H3,(H,26,27)(H,20,22,24)(H,21,23,25);2-4H,5H2,1H3,(H,15,16)(H,12,13,14);3-5H,1-2H2,(H,9,10,12);2-4H,9H2,1H3,(H,10,11);2H2,1H3/b14-7-;;;;.
What are the key properties of 2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one?
2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 1221.39 g/mol, XLogP of 7.59, 14 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxybenzoic acid;2-[[(5Z)-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid;N-(5-formyl-1,3-thiazol-2-yl)cyclopropanecarboxamide;5-methoxy-2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid;2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 157329996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).