N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide

C17H10N2O3S — CID 752991

IUPACN-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C17H10N2O3S/c20-15(19-17-18-12-7-3-4-8-14(12)23-17)13-9-10-5-1-2-6-11(10)16(21)22-13/h1-9H,(H,18,19,20)
InChIKeyUPHXVJIIVNCDRJ-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.65
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide

N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide (PubChem CID 752991) has the molecular formula C17H10N2O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide
PubChem CID752991
Molecular FormulaC17H10N2O3S
Molecular Weight322.35 g/mol
Exact Mass322.04
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C17H10N2O3S/c20-15(19-17-18-12-7-3-4-8-14(12)23-17)13-9-10-5-1-2-6-11(10)16(21)22-13/h1-9H,(H,18,19,20)
InChIKeyUPHXVJIIVNCDRJ-UHFFFAOYSA-N
XLogP3.65
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide 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

Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
Methyl 2-[({[2-oxo-2-(2-oxo-2-phenylethoxy)ethyl]sulfanyl}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3668243
Phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 4279449
3-(Benzothiazol-2-ylamino)-3H-isobenzofuran-1-one
CID 650030
N-(6-Methoxy-benzothiazol-2-yl)-phthalamic acid
CID 705160
2'-(Benzo[d]thiazol-2-ylcarbamoyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 1080186
2-[[Cyclohexyl(oxo)methyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester
CID 1079141
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2361418
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 3263871
N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 4173816
N-(1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
CID 4560620
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 4794736

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide (CID 752991) is N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide is O=C(Nc1nc2ccccc2s1)c1cc2ccccc2c(=O)o1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide?
The InChIKey is UPHXVJIIVNCDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O3S/c20-15(19-17-18-12-7-3-4-8-14(12)23-17)13-9-10-5-1-2-6-11(10)16(21)22-13/h1-9H,(H,18,19,20).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide has a molecular weight of 322.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 752991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).