5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid

C20H14ClN3O3S — CID 74430210

IUPAC5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid
SMILESCC(=NNc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C20H14ClN3O3S/c1-11(23-24-20-22-15-4-2-3-5-18(15)28-20)16-8-9-17(27-16)12-6-7-14(21)13(10-12)19(25)26/h2-10H,1H3,(H,22,24)(H,25,26)
InChIKeyHUTHJKJCAXGZKP-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.74
Rot. Bonds5

About 5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid

5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 74430210) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is 5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid
PubChem CID74430210
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid
SMILESCC(=NNc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C20H14ClN3O3S/c1-11(23-24-20-22-15-4-2-3-5-18(15)28-20)16-8-9-17(27-16)12-6-7-14(21)13(10-12)19(25)26/h2-10H,1H3,(H,22,24)(H,25,26)
InChIKeyHUTHJKJCAXGZKP-UHFFFAOYSA-N
XLogP5.74
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide
CID 155558530
tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 131739745
3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid
CID 5092404
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 2977549
N-[(E)-1-(2-aminophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 162655441
5-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-2-chlorobenzoic acid
CID 4181543
N-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 9017093
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 54858572
6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid
CID 78168402
2-[5-(3,4-dichlorophenyl)furan-2-yl]quinoline-4-carboxylic acid
CID 1177430
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one
CID 145130276
N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4279841

Frequently Asked Questions

What is the IUPAC name of 5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid (CID 74430210) is 5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid is CC(=NNc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.
What is the InChIKey of 5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid?
The InChIKey is HUTHJKJCAXGZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-11(23-24-20-22-15-4-2-3-5-18(15)28-20)16-8-9-17(27-16)12-6-7-14(21)13(10-12)19(25)26/h2-10H,1H3,(H,22,24)(H,25,26).
What are the key properties of 5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid?
5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 411.87 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 74430210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).