6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine

C19H24ClN3S2 — CID 174528643

IUPAC6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESCCCCCCCN(CCc1cscn1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H24ClN3S2/c1-2-3-4-5-6-10-23(11-9-16-13-24-14-21-16)19-22-17-8-7-15(20)12-18(17)25-19/h7-8,12-14H,2-6,9-11H2,1H3
InChIKeyMXLILVUWXWPVIA-UHFFFAOYSA-N
MW394.01 g/mol
LogP6.43
Rot. Bonds10

About 6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine

6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 174528643) has the molecular formula C19H24ClN3S2 and a molecular weight of 394.01 g/mol. Its IUPAC name is 6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID174528643
Molecular FormulaC19H24ClN3S2
Molecular Weight394.01 g/mol
Exact Mass393.11
IUPAC Name6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESCCCCCCCN(CCc1cscn1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H24ClN3S2/c1-2-3-4-5-6-10-23(11-9-16-13-24-14-21-16)19-22-17-8-7-15(20)12-18(17)25-19/h7-8,12-14H,2-6,9-11H2,1H3
InChIKeyMXLILVUWXWPVIA-UHFFFAOYSA-N
XLogP6.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.01
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
CID 67398460
N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-4-amine
CID 174528641
5-bromo-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
CID 141142072
N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 141167965
4-heptyl-1,3-thiazole;octane
CID 91422595
N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 141167970
N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine
CID 21063466
6-chloro-1-[2-(1,3-thiazol-4-yl)ethyl]benzimidazol-2-amine
CID 113316213
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide
CID 43959445
4-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959419
1-(6-chloro-1,3-benzothiazol-2-yl)-1-ethylurea
CID 70121045
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512171

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine (CID 174528643) is 6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine is CCCCCCCN(CCc1cscn1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is MXLILVUWXWPVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3S2/c1-2-3-4-5-6-10-23(11-9-16-13-24-14-21-16)19-22-17-8-7-15(20)12-18(17)25-19/h7-8,12-14H,2-6,9-11H2,1H3.
What are the key properties of 6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 394.01 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 174528643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).