N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide

C19H11Cl2N3O2S2 — CID 4240554

IUPACN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1nc2c(Cl)cccc2s1)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H11Cl2N3O2S2/c20-11-6-4-10(5-7-11)13-8-9-14(26-13)17(25)23-18(27)24-19-22-16-12(21)2-1-3-15(16)28-19/h1-9H,(H2,22,23,24,25,27)
InChIKeyQRHAUXBSEUUCJZ-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.99
Rot. Bonds3

About N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (PubChem CID 4240554) has the molecular formula C19H11Cl2N3O2S2 and a molecular weight of 448.36 g/mol. Its IUPAC name is N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
PubChem CID4240554
Molecular FormulaC19H11Cl2N3O2S2
Molecular Weight448.36 g/mol
Exact Mass446.97
IUPAC NameN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1nc2c(Cl)cccc2s1)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H11Cl2N3O2S2/c20-11-6-4-10(5-7-11)13-8-9-14(26-13)17(25)23-18(27)24-19-22-16-12(21)2-1-3-15(16)28-19/h1-9H,(H2,22,23,24,25,27)
InChIKeyQRHAUXBSEUUCJZ-UHFFFAOYSA-N
XLogP5.99
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4642924
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide
CID 3960818
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 3913535
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17114771
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 22780813
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17316068
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316137
5-(4-chlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide
CID 17313480
5-(4-chlorophenyl)-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 4262761
1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea
CID 3690824

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (CID 4240554) is N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1nc2c(Cl)cccc2s1)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The InChIKey is QRHAUXBSEUUCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N3O2S2/c20-11-6-4-10(5-7-11)13-8-9-14(26-13)17(25)23-18(27)24-19-22-16-12(21)2-1-3-15(16)28-19/h1-9H,(H2,22,23,24,25,27).
What are the key properties of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide has a molecular weight of 448.36 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 4240554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).