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

C24H19N3OS2 — CID 54859151

IUPAC(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19N3OS2/c28-22(15-12-17-6-2-1-3-7-17)27-24(29)25-19-13-10-18(11-14-19)16-23-26-20-8-4-5-9-21(20)30-23/h1-15H,16H2,(H2,25,27,28,29)/b15-12+
InChIKeySKHIDDNTXLXZFG-NTCAYCPXSA-N
MW429.57 g/mol
LogP5.41
Rot. Bonds5

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

(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 54859151) has the molecular formula C24H19N3OS2 and a molecular weight of 429.57 g/mol. Its IUPAC name is (E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID54859151
Molecular FormulaC24H19N3OS2
Molecular Weight429.57 g/mol
Exact Mass429.10
IUPAC Name(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19N3OS2/c28-22(15-12-17-6-2-1-3-7-17)27-24(29)25-19-13-10-18(11-14-19)16-23-26-20-8-4-5-9-21(20)30-23/h1-15H,16H2,(H2,25,27,28,29)/b15-12+
InChIKeySKHIDDNTXLXZFG-NTCAYCPXSA-N
XLogP5.41
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.41
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]carbamothioyl]-3-phenylprop-2-enamide
CID 71825386
(E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 54858919
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859155
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 54859148
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 54859141
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-phenylprop-2-enamide
CID 3955947
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 54859202
(E)-N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 1343973

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide (CID 54859151) is (E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is SKHIDDNTXLXZFG-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H19N3OS2/c28-22(15-12-17-6-2-1-3-7-17)27-24(29)25-19-13-10-18(11-14-19)16-23-26-20-8-4-5-9-21(20)30-23/h1-15H,16H2,(H2,25,27,28,29)/b15-12+.
What are the key properties of (E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 429.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 54859151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).