N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide

C20H12Cl2N4O3S2 — CID 17127453

IUPACN-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2s1)c1ccco1
InChIInChI=1S/C20H12Cl2N4O3S2/c21-10-3-5-12(13(22)8-10)17(27)25-19(30)23-11-4-6-14-16(9-11)31-20(24-14)26-18(28)15-2-1-7-29-15/h1-9H,(H,24,26,28)(H2,23,25,27,30)
InChIKeyWZNWICHEZGLTHG-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.58
Rot. Bonds4

About N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide

N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide (PubChem CID 17127453) has the molecular formula C20H12Cl2N4O3S2 and a molecular weight of 491.38 g/mol. Its IUPAC name is N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
PubChem CID17127453
Molecular FormulaC20H12Cl2N4O3S2
Molecular Weight491.38 g/mol
Exact Mass489.97
IUPAC NameN-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2s1)c1ccco1
InChIInChI=1S/C20H12Cl2N4O3S2/c21-10-3-5-12(13(22)8-10)17(27)25-19(30)23-11-4-6-14-16(9-11)31-20(24-14)26-18(28)15-2-1-7-29-15/h1-9H,(H,24,26,28)(H2,23,25,27,30)
InChIKeyWZNWICHEZGLTHG-UHFFFAOYSA-N
XLogP5.58
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-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

N-[3-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 3495265
5-(2,5-dichlorophenyl)-N-[2-(furan-2-carbonylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide
CID 17127399
2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1391844
N-(5-chloro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16764509
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 4995122
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
CID 953520
N-[6-[(2-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127300
N-[6-(naphthalene-1-carbonylamino)-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127363
N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
CID 875146
N-[6-[(4-iodobenzoyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127294
5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17313994
N-[6-[(2-thiophen-2-ylacetyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 172755506

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide (CID 17127453) is N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide is O=C(Nc1nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2s1)c1ccco1.
What is the InChIKey of N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The InChIKey is WZNWICHEZGLTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4O3S2/c21-10-3-5-12(13(22)8-10)17(27)25-19(30)23-11-4-6-14-16(9-11)31-20(24-14)26-18(28)15-2-1-7-29-15/h1-9H,(H,24,26,28)(H2,23,25,27,30).
What are the key properties of N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide has a molecular weight of 491.38 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 17127453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).