N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide

C23H17N3OS2 — CID 71825386

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H17N3OS2/c27-21(15-10-16-6-2-1-3-7-16)26-23(28)24-18-13-11-17(12-14-18)22-25-19-8-4-5-9-20(19)29-22/h1-15H,(H2,24,26,27,28)
InChIKeyXLOIKANLGFSFMP-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.49
Rot. Bonds4

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 71825386) has the molecular formula C23H17N3OS2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID71825386
Molecular FormulaC23H17N3OS2
Molecular Weight415.54 g/mol
Exact Mass415.08
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H17N3OS2/c27-21(15-10-16-6-2-1-3-7-16)26-23(28)24-18-13-11-17(12-14-18)22-25-19-8-4-5-9-20(19)29-22/h1-15H,(H2,24,26,27,28)
InChIKeyXLOIKANLGFSFMP-UHFFFAOYSA-N
XLogP5.49
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-phenylprop-2-enamide
CID 3955947
(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 54859151
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 1344774
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6139011
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 6276234
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1224431
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]carbamothioyl]-2,6-dimethoxybenzamide
CID 22782424
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide
CID 17096522

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide (CID 71825386) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is XLOIKANLGFSFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3OS2/c27-21(15-10-16-6-2-1-3-7-16)26-23(28)24-18-13-11-17(12-14-18)22-25-19-8-4-5-9-20(19)29-22/h1-15H,(H2,24,26,27,28).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 415.54 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71825386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).