(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate

C23H13ClN2O8S — CID 123599797

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate
SMILESCC(=O)Oc1cc2oc(=O)c(-c3nc4ccc(C(=O)On5c(O)ccc5O)cc4s3)cc2cc1Cl
InChIInChI=1S/C23H13ClN2O8S/c1-10(27)32-17-9-16-12(7-14(17)24)6-13(23(31)33-16)21-25-15-3-2-11(8-18(15)35-21)22(30)34-26-19(28)4-5-20(26)29/h2-9,28-29H,1H3
InChIKeyIPYFNQLDVBINNU-UHFFFAOYSA-N
MW512.88 g/mol
LogP4.13
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate

(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate (PubChem CID 123599797) has the molecular formula C23H13ClN2O8S and a molecular weight of 512.88 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate
PubChem CID123599797
Molecular FormulaC23H13ClN2O8S
Molecular Weight512.88 g/mol
Exact Mass512.01
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate
SMILESCC(=O)Oc1cc2oc(=O)c(-c3nc4ccc(C(=O)On5c(O)ccc5O)cc4s3)cc2cc1Cl
InChIInChI=1S/C23H13ClN2O8S/c1-10(27)32-17-9-16-12(7-14(17)24)6-13(23(31)33-16)21-25-15-3-2-11(8-18(15)35-21)22(30)34-26-19(28)4-5-20(26)29/h2-9,28-29H,1H3
InChIKeyIPYFNQLDVBINNU-UHFFFAOYSA-N
XLogP4.13
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate
CID 123273283
(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate
CID 56592054
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930233
(4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate
CID 20723911
dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate
CID 102030971
2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470129
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one
CID 167334947
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
CID 3701094
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate (CID 123599797) is (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate is CC(=O)Oc1cc2oc(=O)c(-c3nc4ccc(C(=O)On5c(O)ccc5O)cc4s3)cc2cc1Cl.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is IPYFNQLDVBINNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN2O8S/c1-10(27)32-17-9-16-12(7-14(17)24)6-13(23(31)33-16)21-25-15-3-2-11(8-18(15)35-21)22(30)34-26-19(28)4-5-20(26)29/h2-9,28-29H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 512.88 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 123599797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).