(4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid

C9H7IN2O2S — CID 174230517

IUPAC(4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid
SMILESCc1ccc(I)c2nc(NC(=O)O)sc12
InChIInChI=1S/C9H7IN2O2S/c1-4-2-3-5(10)6-7(4)15-8(11-6)12-9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyKICDPWVRZQFJSH-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.30
Rot. Bonds1

About (4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid

(4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid (PubChem CID 174230517) has the molecular formula C9H7IN2O2S and a molecular weight of 334.14 g/mol. Its IUPAC name is (4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid.

Molecular Properties

Compound Name(4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid
PubChem CID174230517
Molecular FormulaC9H7IN2O2S
Molecular Weight334.14 g/mol
Exact Mass333.93
IUPAC Name(4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid
SMILESCc1ccc(I)c2nc(NC(=O)O)sc12
InChIInChI=1S/C9H7IN2O2S/c1-4-2-3-5(10)6-7(4)15-8(11-6)12-9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyKICDPWVRZQFJSH-UHFFFAOYSA-N
XLogP3.30
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid 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

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 9185268
4-iodo-7-methyl-2-phenyl-1,3-benzothiazole
CID 163427383
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 43989134
methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192912
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100933
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 2159294
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 43989144
N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide
CID 22015740
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 17100360
(2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 31893063
2,6-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7193103
2-(4-ethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16824377

Frequently Asked Questions

What is the IUPAC name of (4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid?
The IUPAC name of (4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid (CID 174230517) is (4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid.
What is the SMILES notation for (4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid?
The canonical SMILES for (4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid is Cc1ccc(I)c2nc(NC(=O)O)sc12.
What is the InChIKey of (4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid?
The InChIKey is KICDPWVRZQFJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN2O2S/c1-4-2-3-5(10)6-7(4)15-8(11-6)12-9(13)14/h2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of (4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid?
(4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid has a molecular weight of 334.14 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid is sourced from PubChem (CID 174230517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).