2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline

C17H11Cl2N3S3 — CID 168580486

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
SMILESClc1ccc(Sc2nc3ccccc3s2)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C17H11Cl2N3S3/c18-10-5-6-15(13(7-10)20-8-11-9-21-16(19)23-11)25-17-22-12-3-1-2-4-14(12)24-17/h1-7,9,20H,8H2
InChIKeyIEMKTWXMFGEIKB-UHFFFAOYSA-N
MW424.40 g/mol
LogP6.82
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline

2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 168580486) has the molecular formula C17H11Cl2N3S3 and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
PubChem CID168580486
Molecular FormulaC17H11Cl2N3S3
Molecular Weight424.40 g/mol
Exact Mass422.95
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
SMILESClc1ccc(Sc2nc3ccccc3s2)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C17H11Cl2N3S3/c18-10-5-6-15(13(7-10)20-8-11-9-21-16(19)23-11)25-17-22-12-3-1-2-4-14(12)24-17/h1-7,9,20H,8H2
InChIKeyIEMKTWXMFGEIKB-UHFFFAOYSA-N
XLogP6.82
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
CID 63538431
[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
CID 168580354
dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate
CID 168566757
N-[(2-chloro-1,3-thiazol-5-yl)methyl]acridin-4-amine
CID 168580256
[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea
CID 169360129
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(1H-pyrazol-5-yl)aniline
CID 168583433
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-quinolin-3-ylaniline
CID 168581849
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-phenylaniline
CID 168582121
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline
CID 168584225
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,6-difluoroaniline
CID 168583939

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline (CID 168580486) is 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline is Clc1ccc(Sc2nc3ccccc3s2)c(NCc2cnc(Cl)s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is IEMKTWXMFGEIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3S3/c18-10-5-6-15(13(7-10)20-8-11-9-21-16(19)23-11)25-17-22-12-3-1-2-4-14(12)24-17/h1-7,9,20H,8H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 424.40 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 168580486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).