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

C18H14BrN3O3S2 — CID 1399679

IUPAC(E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1Br
InChIInChI=1S/C18H14BrN3O3S2/c1-24-15-6-4-11(9-13(15)19)14-10-27-18(20-14)22-17(26)21-16(23)7-5-12-3-2-8-25-12/h2-10H,1H3,(H2,20,21,22,23,26)/b7-5+
InChIKeyHJFJCBBHALKYHB-FNORWQNLSA-N
MW464.37 g/mol
LogP4.70
Rot. Bonds5

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

(E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1399679) has the molecular formula C18H14BrN3O3S2 and a molecular weight of 464.37 g/mol. Its IUPAC name is (E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID1399679
Molecular FormulaC18H14BrN3O3S2
Molecular Weight464.37 g/mol
Exact Mass462.97
IUPAC Name(E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1Br
InChIInChI=1S/C18H14BrN3O3S2/c1-24-15-6-4-11(9-13(15)19)14-10-27-18(20-14)22-17(26)21-16(23)7-5-12-3-2-8-25-12/h2-10H,1H3,(H2,20,21,22,23,26)/b7-5+
InChIKeyHJFJCBBHALKYHB-FNORWQNLSA-N
XLogP4.70
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 1399679) is (E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1Br.
What is the InChIKey of (E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is HJFJCBBHALKYHB-FNORWQNLSA-N. The full InChI is InChI=1S/C18H14BrN3O3S2/c1-24-15-6-4-11(9-13(15)19)14-10-27-18(20-14)22-17(26)21-16(23)7-5-12-3-2-8-25-12/h2-10H,1H3,(H2,20,21,22,23,26)/b7-5+.
What are the key properties of (E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 464.37 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1399679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).