2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid

C27H18N4O6S2 — CID 46841904

IUPAC2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ccc(-c2sc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cc1
InChIInChI=1S/C27H18N4O6S2/c32-24(33)15-7-5-14(6-8-15)22-21(25(34)35)29-23(39-22)16-9-10-19-18(13-16)31(11-12-37-19)27(36)30-26-28-17-3-1-2-4-20(17)38-26/h1-10,13H,11-12H2,(H,32,33)(H,34,35)(H,28,30,36)
InChIKeyLOHJTCRXLYLPCQ-UHFFFAOYSA-N
MW558.60 g/mol
LogP5.91
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid

2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 46841904) has the molecular formula C27H18N4O6S2 and a molecular weight of 558.60 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID46841904
Molecular FormulaC27H18N4O6S2
Molecular Weight558.60 g/mol
Exact Mass558.07
IUPAC Name2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ccc(-c2sc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cc1
InChIInChI=1S/C27H18N4O6S2/c32-24(33)15-7-5-14(6-8-15)22-21(25(34)35)29-23(39-22)16-9-10-19-18(13-16)31(11-12-37-19)27(36)30-26-28-17-3-1-2-4-20(17)38-26/h1-10,13H,11-12H2,(H,32,33)(H,34,35)(H,28,30,36)
InChIKeyLOHJTCRXLYLPCQ-UHFFFAOYSA-N
XLogP5.91
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid (CID 46841904) is 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ccc(-c2sc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is LOHJTCRXLYLPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O6S2/c32-24(33)15-7-5-14(6-8-15)22-21(25(34)35)29-23(39-22)16-9-10-19-18(13-16)31(11-12-37-19)27(36)30-26-28-17-3-1-2-4-20(17)38-26/h1-10,13H,11-12H2,(H,32,33)(H,34,35)(H,28,30,36).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid?
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 558.60 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46841904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).