N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine

C14H12ClN3S2 — CID 3342037

IUPACN-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCC(=NN=c1sc2ccccc2n1C)c1ccc(Cl)s1
InChIInChI=1S/C14H12ClN3S2/c1-9(11-7-8-13(15)19-11)16-17-14-18(2)10-5-3-4-6-12(10)20-14/h3-8H,1-2H3
InChIKeyWYURTZWEGMTHHO-UHFFFAOYSA-N
MW321.86 g/mol
LogP4.28
Rot. Bonds2

About N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine

N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 3342037) has the molecular formula C14H12ClN3S2 and a molecular weight of 321.86 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID3342037
Molecular FormulaC14H12ClN3S2
Molecular Weight321.86 g/mol
Exact Mass321.02
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCC(=NN=c1sc2ccccc2n1C)c1ccc(Cl)s1
InChIInChI=1S/C14H12ClN3S2/c1-9(11-7-8-13(15)19-11)16-17-14-18(2)10-5-3-4-6-12(10)20-14/h3-8H,1-2H3
InChIKeyWYURTZWEGMTHHO-UHFFFAOYSA-N
XLogP4.28
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol
CID 135842085
(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 97416572
(E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6859588
2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid
CID 4317148
(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6536246
5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine
CID 620065
2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide
CID 7087730
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 798473
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
(E)-3-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-imine
CID 6898197

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine (CID 3342037) is N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine is CC(=NN=c1sc2ccccc2n1C)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is WYURTZWEGMTHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3S2/c1-9(11-7-8-13(15)19-11)16-17-14-18(2)10-5-3-4-6-12(10)20-14/h3-8H,1-2H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 321.86 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 3342037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).