(E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C15H10FN3O2S2 — CID 953431

IUPAC(E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C15H10FN3O2S2/c16-9-3-5-11-12(8-9)23-15(17-11)19-14(22)18-13(20)6-4-10-2-1-7-21-10/h1-8H,(H2,17,18,19,20,22)/b6-4+
InChIKeyLXDPQEFDSWBAMU-GQCTYLIASA-N
MW347.40 g/mol
LogP3.55
Rot. Bonds3

About (E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 953431) has the molecular formula C15H10FN3O2S2 and a molecular weight of 347.40 g/mol. Its IUPAC name is (E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID953431
Molecular FormulaC15H10FN3O2S2
Molecular Weight347.40 g/mol
Exact Mass347.02
IUPAC Name(E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C15H10FN3O2S2/c16-9-3-5-11-12(8-9)23-15(17-11)19-14(22)18-13(20)6-4-10-2-1-7-21-10/h1-8H,(H2,17,18,19,20,22)/b6-4+
InChIKeyLXDPQEFDSWBAMU-GQCTYLIASA-N
XLogP3.55
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.55
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

N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 5188000
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
CID 953520
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17115063
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 4019399
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 896951
(E)-N-(6-butyl-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 2664303
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1280303
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 1421918
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide
CID 38999972
N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 4507456
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 1299086

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 953431) is (E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of (E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is LXDPQEFDSWBAMU-GQCTYLIASA-N. The full InChI is InChI=1S/C15H10FN3O2S2/c16-9-3-5-11-12(8-9)23-15(17-11)19-14(22)18-13(20)6-4-10-2-1-7-21-10/h1-8H,(H2,17,18,19,20,22)/b6-4+.
What are the key properties of (E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 347.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 953431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).