(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide

C24H20ClN3O2S2 — CID 23098104

IUPAC(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3nc4c(C)ccc(C)c4s3)o2)cc1Cl
InChIInChI=1S/C24H20ClN3O2S2/c1-13-6-7-16(12-18(13)25)19-10-8-17(30-19)9-11-20(29)26-23(31)28-24-27-21-14(2)4-5-15(3)22(21)32-24/h4-12H,1-3H3,(H2,26,27,28,29,31)/b11-9+
InChIKeyBKDADQOFOJLGJI-PKNBQFBNSA-N
MW482.03 g/mol
LogP6.66
Rot. Bonds4

About (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide (PubChem CID 23098104) has the molecular formula C24H20ClN3O2S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
PubChem CID23098104
Molecular FormulaC24H20ClN3O2S2
Molecular Weight482.03 g/mol
Exact Mass481.07
IUPAC Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3nc4c(C)ccc(C)c4s3)o2)cc1Cl
InChIInChI=1S/C24H20ClN3O2S2/c1-13-6-7-16(12-18(13)25)19-10-8-17(30-19)9-11-20(29)26-23(31)28-24-27-21-14(2)4-5-15(3)22(21)32-24/h4-12H,1-3H3,(H2,26,27,28,29,31)/b11-9+
InChIKeyBKDADQOFOJLGJI-PKNBQFBNSA-N
XLogP6.66
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.03
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide
CID 22782163
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 22781314
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 21169617
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-fluorophenyl)carbamothioyl]prop-2-enamide
CID 22776381
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide
CID 21167746
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21169213
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
CID 71951970

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide (CID 23098104) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3nc4c(C)ccc(C)c4s3)o2)cc1Cl.
What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?
The InChIKey is BKDADQOFOJLGJI-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H20ClN3O2S2/c1-13-6-7-16(12-18(13)25)19-10-8-17(30-19)9-11-20(29)26-23(31)28-24-27-21-14(2)4-5-15(3)22(21)32-24/h4-12H,1-3H3,(H2,26,27,28,29,31)/b11-9+.
What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide has a molecular weight of 482.03 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 23098104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).