5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine

C11H12ClN3S — CID 620065

IUPAC5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine
SMILESCC(C)=NN=c1sc2ccc(Cl)cc2n1C
InChIInChI=1S/C11H12ClN3S/c1-7(2)13-14-11-15(3)9-6-8(12)4-5-10(9)16-11/h4-6H,1-3H3
InChIKeyITERZLUQVBNXRH-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.19
Rot. Bonds1

About 5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine

5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine (PubChem CID 620065) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine
PubChem CID620065
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine
SMILESCC(C)=NN=c1sc2ccc(Cl)cc2n1C
InChIInChI=1S/C11H12ClN3S/c1-7(2)13-14-11-15(3)9-6-8(12)4-5-10(9)16-11/h4-6H,1-3H3
InChIKeyITERZLUQVBNXRH-UHFFFAOYSA-N
XLogP3.19
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
CID 624557
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 3342037
4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol
CID 135842085
3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
CID 91171413
(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid
CID 87804668
2,5-dichloro-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047770
2-(2,4-dichlorophenoxy)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 4054497
(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 97416572
4-chloro-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508845
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850733
(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6536246
5-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(tetrazol-1-yl)benzamide
CID 46438770

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine?
The IUPAC name of 5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine (CID 620065) is 5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine?
The canonical SMILES for 5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine is CC(C)=NN=c1sc2ccc(Cl)cc2n1C.
What is the InChIKey of 5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine?
The InChIKey is ITERZLUQVBNXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-7(2)13-14-11-15(3)9-6-8(12)4-5-10(9)16-11/h4-6H,1-3H3.
What are the key properties of 5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine?
5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine has a molecular weight of 253.76 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 620065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).