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

C18H15N3O2S2 — CID 1299088

IUPAC(E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1
InChIInChI=1S/C18H15N3O2S2/c1-12-4-6-13(7-5-12)15-11-25-18(19-15)21-17(24)20-16(22)9-8-14-3-2-10-23-14/h2-11H,1H3,(H2,19,20,21,22,24)/b9-8+
InChIKeyOOGGYCGJQCQIRD-CMDGGOBGSA-N
MW369.47 g/mol
LogP4.24
Rot. Bonds4

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

(E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide (PubChem CID 1299088) has the molecular formula C18H15N3O2S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
PubChem CID1299088
Molecular FormulaC18H15N3O2S2
Molecular Weight369.47 g/mol
Exact Mass369.06
IUPAC Name(E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1
InChIInChI=1S/C18H15N3O2S2/c1-12-4-6-13(7-5-12)15-11-25-18(19-15)21-17(24)20-16(22)9-8-14-3-2-10-23-14/h2-11H,1H3,(H2,19,20,21,22,24)/b9-8+
InChIKeyOOGGYCGJQCQIRD-CMDGGOBGSA-N
XLogP4.24
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.24
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)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide (CID 1299088) is (E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide is Cc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
The InChIKey is OOGGYCGJQCQIRD-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H15N3O2S2/c1-12-4-6-13(7-5-12)15-11-25-18(19-15)21-17(24)20-16(22)9-8-14-3-2-10-23-14/h2-11H,1H3,(H2,19,20,21,22,24)/b9-8+.
What are the key properties of (E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide has a molecular weight of 369.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 1299088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).