(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C17H12ClN3O2S2 — CID 1346546

IUPAC(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C17H12ClN3O2S2/c18-12-5-3-11(4-6-12)14-10-25-17(19-14)21-16(24)20-15(22)8-7-13-2-1-9-23-13/h1-10H,(H2,19,20,21,22,24)/b8-7+
InChIKeySJDYNFJWCWSUQN-BQYQJAHWSA-N
MW389.89 g/mol
LogP4.58
Rot. Bonds4

About (E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1346546) has the molecular formula C17H12ClN3O2S2 and a molecular weight of 389.89 g/mol. Its IUPAC name is (E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID1346546
Molecular FormulaC17H12ClN3O2S2
Molecular Weight389.89 g/mol
Exact Mass389.01
IUPAC Name(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C17H12ClN3O2S2/c18-12-5-3-11(4-6-12)14-10-25-17(19-14)21-16(24)20-15(22)8-7-13-2-1-9-23-13/h1-10H,(H2,19,20,21,22,24)/b8-7+
InChIKeySJDYNFJWCWSUQN-BQYQJAHWSA-N
XLogP4.58
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 1346546) is (E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is SJDYNFJWCWSUQN-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12ClN3O2S2/c18-12-5-3-11(4-6-12)14-10-25-17(19-14)21-16(24)20-15(22)8-7-13-2-1-9-23-13/h1-10H,(H2,19,20,21,22,24)/b8-7+.
What are the key properties of (E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 389.89 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1346546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).