(E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide

C23H18ClN3O3S2 — CID 165413100

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)/C(=C\c2ccc(Cl)cc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H18ClN3O3S2/c1-15-6-12-18(13-7-15)32(29,30)27-26-22(28)19(14-16-8-10-17(24)11-9-16)23-25-20-4-2-3-5-21(20)31-23/h2-14,27H,1H3,(H,26,28)/b19-14+
InChIKeyQLJZOZFZWFRERC-XMHGGMMESA-N
MW484.00 g/mol
LogP4.81
Rot. Bonds6

About (E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide

(E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide (PubChem CID 165413100) has the molecular formula C23H18ClN3O3S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide
PubChem CID165413100
Molecular FormulaC23H18ClN3O3S2
Molecular Weight484.00 g/mol
Exact Mass483.05
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)/C(=C\c2ccc(Cl)cc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H18ClN3O3S2/c1-15-6-12-18(13-7-15)32(29,30)27-26-22(28)19(14-16-8-10-17(24)11-9-16)23-25-20-4-2-3-5-21(20)31-23/h2-14,27H,1H3,(H,26,28)/b19-14+
InChIKeyQLJZOZFZWFRERC-XMHGGMMESA-N
XLogP4.81
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 4045786
N'-(benzenesulfonyl)-1,3-benzothiazole-2-carbohydrazide
CID 125485508
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146
2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 3520954
N'-(4-chlorophenyl)sulfonyl-4-methylbenzohydrazide
CID 932051
N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 15366501
2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 2753743
[(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid
CID 44580922
4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide (CID 165413100) is (E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide is Cc1ccc(S(=O)(=O)NNC(=O)/C(=C\c2ccc(Cl)cc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide?
The InChIKey is QLJZOZFZWFRERC-XMHGGMMESA-N. The full InChI is InChI=1S/C23H18ClN3O3S2/c1-15-6-12-18(13-7-15)32(29,30)27-26-22(28)19(14-16-8-10-17(24)11-9-16)23-25-20-4-2-3-5-21(20)31-23/h2-14,27H,1H3,(H,26,28)/b19-14+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide?
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide has a molecular weight of 484.00 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide is sourced from PubChem (CID 165413100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).