N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine

C19H19BrN4S2 — CID 72600489

IUPACN-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1c(=NN=c2sc3ccccc3n2CCCCBr)sc2ccccc21
InChIInChI=1S/C19H19BrN4S2/c1-23-14-8-2-4-10-16(14)25-18(23)21-22-19-24(13-7-6-12-20)15-9-3-5-11-17(15)26-19/h2-5,8-11H,6-7,12-13H2,1H3
InChIKeyHGVRIGROTOQKRO-UHFFFAOYSA-N
MW447.43 g/mol
LogP4.85
Rot. Bonds5

About N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine

N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 72600489) has the molecular formula C19H19BrN4S2 and a molecular weight of 447.43 g/mol. Its IUPAC name is N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound NameN-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID72600489
Molecular FormulaC19H19BrN4S2
Molecular Weight447.43 g/mol
Exact Mass446.02
IUPAC NameN-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1c(=NN=c2sc3ccccc3n2CCCCBr)sc2ccccc21
InChIInChI=1S/C19H19BrN4S2/c1-23-14-8-2-4-10-16(14)25-18(23)21-22-19-24(13-7-6-12-20)15-9-3-5-11-17(15)26-19/h2-5,8-11H,6-7,12-13H2,1H3
InChIKeyHGVRIGROTOQKRO-UHFFFAOYSA-N
XLogP4.85
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine
CID 59950323
(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 6067375
3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
CID 624557
(Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine
CID 59050791
2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid
CID 4317148
4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol
CID 135842085
ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713472
6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid
CID 142713325
1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
CID 54382119
(E)-3-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-imine
CID 6898197
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;propanal
CID 175534018

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine (CID 72600489) is N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine is Cn1c(=NN=c2sc3ccccc3n2CCCCBr)sc2ccccc21.
What is the InChIKey of N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is HGVRIGROTOQKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4S2/c1-23-14-8-2-4-10-16(14)25-18(23)21-22-19-24(13-7-6-12-20)15-9-3-5-11-17(15)26-19/h2-5,8-11H,6-7,12-13H2,1H3.
What are the key properties of N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine?
N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 447.43 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 72600489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).