N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C21H15N3O3S2 — CID 1280303

IUPACN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15N3O3S2/c25-17-9-7-13(12-15(17)20-23-16-5-1-2-6-18(16)29-20)22-21(28)24-19(26)10-8-14-4-3-11-27-14/h1-12,25H,(H2,22,24,26,28)
InChIKeyDDYZMMHMDBXELV-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.79
Rot. Bonds4

About N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1280303) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID1280303
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC NameN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15N3O3S2/c25-17-9-7-13(12-15(17)20-23-16-5-1-2-6-18(16)29-20)22-21(28)24-19(26)10-8-14-4-3-11-27-14/h1-12,25H,(H2,22,24,26,28)
InChIKeyDDYZMMHMDBXELV-UHFFFAOYSA-N
XLogP4.79
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 137066820
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 3530612
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide
CID 876030
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1346800
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2880521
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3759767
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 2282153
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 1280303) is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is DDYZMMHMDBXELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c25-17-9-7-13(12-15(17)20-23-16-5-1-2-6-18(16)29-20)22-21(28)24-19(26)10-8-14-4-3-11-27-14/h1-12,25H,(H2,22,24,26,28).
What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1280303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).