N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide

C23H25N5O3S2 — CID 137031089

IUPACN-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESCc1cc(OC2CCN(C)C2)ccc1/N=C1/NC(=O)C(=Cc2cnc(NC(=O)C3CC3)s2)S1
InChIInChI=1S/C23H25N5O3S2/c1-13-9-15(31-16-7-8-28(2)12-16)5-6-18(13)25-23-27-21(30)19(33-23)10-17-11-24-22(32-17)26-20(29)14-3-4-14/h5-6,9-11,14,16H,3-4,7-8,12H2,1-2H3,(H,24,26,29)(H,25,27,30)
InChIKeyUSZZPAPXDNSTKR-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.77
Rot. Bonds6

About N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide

N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide (PubChem CID 137031089) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
PubChem CID137031089
Molecular FormulaC23H25N5O3S2
Molecular Weight483.62 g/mol
Exact Mass483.14
IUPAC NameN-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESCc1cc(OC2CCN(C)C2)ccc1/N=C1/NC(=O)C(=Cc2cnc(NC(=O)C3CC3)s2)S1
InChIInChI=1S/C23H25N5O3S2/c1-13-9-15(31-16-7-8-28(2)12-16)5-6-18(13)25-23-27-21(30)19(33-23)10-17-11-24-22(32-17)26-20(29)14-3-4-14/h5-6,9-11,14,16H,3-4,7-8,12H2,1-2H3,(H,24,26,29)(H,25,27,30)
InChIKeyUSZZPAPXDNSTKR-UHFFFAOYSA-N
XLogP3.77
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', '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 N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide (CID 137031089) is N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide is Cc1cc(OC2CCN(C)C2)ccc1/N=C1/NC(=O)C(=Cc2cnc(NC(=O)C3CC3)s2)S1.
What is the InChIKey of N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is USZZPAPXDNSTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-13-9-15(31-16-7-8-28(2)12-16)5-6-18(13)25-23-27-21(30)19(33-23)10-17-11-24-22(32-17)26-20(29)14-3-4-14/h5-6,9-11,14,16H,3-4,7-8,12H2,1-2H3,(H,24,26,29)(H,25,27,30).
What are the key properties of N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide?
N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 483.62 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 137031089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).