6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide

C16H13ClN2O5S — CID 155176302

IUPAC6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESCCOC(O)c1cnc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)s1
InChIInChI=1S/C16H13ClN2O5S/c1-2-23-15(22)12-7-18-16(25-12)19-13(20)10-6-8-5-9(17)3-4-11(8)24-14(10)21/h3-7,15,22H,2H2,1H3,(H,18,19,20)
InChIKeyROQFPZSKNJTFOW-UHFFFAOYSA-N
MW380.81 g/mol
LogP3.18
Rot. Bonds5

About 6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide

6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 155176302) has the molecular formula C16H13ClN2O5S and a molecular weight of 380.81 g/mol. Its IUPAC name is 6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
PubChem CID155176302
Molecular FormulaC16H13ClN2O5S
Molecular Weight380.81 g/mol
Exact Mass380.02
IUPAC Name6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESCCOC(O)c1cnc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)s1
InChIInChI=1S/C16H13ClN2O5S/c1-2-23-15(22)12-7-18-16(25-12)19-13(20)10-6-8-5-9(17)3-4-11(8)24-14(10)21/h3-7,15,22H,2H2,1H3,(H,18,19,20)
InChIKeyROQFPZSKNJTFOW-UHFFFAOYSA-N
XLogP3.18
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
CID 4312248
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001
6-chloro-N-(3,4-dichlorophenyl)-2-oxochromene-3-carboxamide
CID 100795015
6-chloro-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 792586
6-chloro-N-(2,3-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 2987293
6-chloro-N-(2,5-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 7223522
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 1144036
6-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
CID 19207124
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-6-methoxy-2-oxochromene-3-carboxamide
CID 19229192
methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate
CID 1246140
N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide
CID 4090791
N-(2,5-dichlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 1337843

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide (CID 155176302) is 6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide is CCOC(O)c1cnc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)s1.
What is the InChIKey of 6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The InChIKey is ROQFPZSKNJTFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5S/c1-2-23-15(22)12-7-18-16(25-12)19-13(20)10-6-8-5-9(17)3-4-11(8)24-14(10)21/h3-7,15,22H,2H2,1H3,(H,18,19,20).
What are the key properties of 6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide has a molecular weight of 380.81 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 155176302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).