N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C16H12ClN3O3S2 — CID 5188000

IUPACN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1cc2sc(NC(=S)NC(=O)C=Cc3ccco3)nc2cc1Cl
InChIInChI=1S/C16H12ClN3O3S2/c1-22-12-8-13-11(7-10(12)17)18-16(25-13)20-15(24)19-14(21)5-4-9-3-2-6-23-9/h2-8H,1H3,(H2,18,19,20,21,24)
InChIKeyUDPMUNCYIJCLHK-UHFFFAOYSA-N
MW393.88 g/mol
LogP4.08
Rot. Bonds4

About N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 5188000) has the molecular formula C16H12ClN3O3S2 and a molecular weight of 393.88 g/mol. Its IUPAC name is N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID5188000
Molecular FormulaC16H12ClN3O3S2
Molecular Weight393.88 g/mol
Exact Mass393.00
IUPAC NameN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1cc2sc(NC(=S)NC(=O)C=Cc3ccco3)nc2cc1Cl
InChIInChI=1S/C16H12ClN3O3S2/c1-22-12-8-13-11(7-10(12)17)18-16(25-13)20-15(24)19-14(21)5-4-9-3-2-6-23-9/h2-8H,1H3,(H2,18,19,20,21,24)
InChIKeyUDPMUNCYIJCLHK-UHFFFAOYSA-N
XLogP4.08
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.08
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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Related Compounds

(E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 953431
(E)-N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316560
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 896951
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
(E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 40604034
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 3340646
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 39381314
3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040009
(E)-3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040010
(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 885243

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 5188000) is N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is COc1cc2sc(NC(=S)NC(=O)C=Cc3ccco3)nc2cc1Cl.
What is the InChIKey of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is UDPMUNCYIJCLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S2/c1-22-12-8-13-11(7-10(12)17)18-16(25-13)20-15(24)19-14(21)5-4-9-3-2-6-23-9/h2-8H,1H3,(H2,18,19,20,21,24).
What are the key properties of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 393.88 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 5188000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).