methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate

C21H15N3O5S — CID 135631643

IUPACmethyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate
SMILESCOC(=O)c1cccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)c1
InChIInChI=1S/C21H15N3O5S/c1-28-20(27)13-3-2-4-14(9-13)23-19-16(18(26)24-21-22-7-8-30-21)10-12-5-6-15(25)11-17(12)29-19/h2-11,25H,1H3,(H,22,24,26)/b23-19-
InChIKeyCCEBBTRHCAZOQF-NMWGTECJSA-N
MW421.43 g/mol
LogP3.87
Rot. Bonds4

About methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate

methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate (PubChem CID 135631643) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate
PubChem CID135631643
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Namemethyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate
SMILESCOC(=O)c1cccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)c1
InChIInChI=1S/C21H15N3O5S/c1-28-20(27)13-3-2-4-14(9-13)23-19-16(18(26)24-21-22-7-8-30-21)10-12-5-6-15(25)11-17(12)29-19/h2-11,25H,1H3,(H,22,24,26)/b23-19-
InChIKeyCCEBBTRHCAZOQF-NMWGTECJSA-N
XLogP3.87
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-chlorophenyl)imino-7-hydroxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 135631655
methyl 3-[[7-hydroxy-3-(pyridin-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate
CID 135631486
2-(3-fluoro-4-methoxyphenyl)imino-7-hydroxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 135631681
7-hydroxy-N-(1,3-thiazol-2-yl)-2-[4-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide
CID 135631666
methyl 3-[(3-carbamoyl-7-hydroxychromen-2-ylidene)amino]benzoate
CID 135631698
2-(3-chloro-4-fluorophenyl)imino-7-hydroxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 135631659
2-(1,3-benzodioxol-5-ylimino)-7-hydroxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 135631640
2-(2-fluoro-5-methylphenyl)imino-7-hydroxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 135631679
2-(4-fluoro-2-methylphenyl)imino-7-hydroxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 135631668
6-bromo-2-(3-methoxyphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367489
2-(4-methylphenyl)imino-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 5085744
7-hydroxy-2-(3-methylphenyl)imino-N-(6-methyl-2-pyridinyl)chromene-3-carboxamide
CID 135631588

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate?
The IUPAC name of methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate (CID 135631643) is methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate is COC(=O)c1cccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)c1.
What is the InChIKey of methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate?
The InChIKey is CCEBBTRHCAZOQF-NMWGTECJSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-28-20(27)13-3-2-4-14(9-13)23-19-16(18(26)24-21-22-7-8-30-21)10-12-5-6-15(25)11-17(12)29-19/h2-11,25H,1H3,(H,22,24,26)/b23-19-.
What are the key properties of methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate?
methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate has a molecular weight of 421.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-hydroxy-3-(1,3-thiazol-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate is sourced from PubChem (CID 135631643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).