4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile

C9H7ClN4S2 — CID 106595609

IUPAC4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile
SMILESCC(Nc1nc(Cl)c(C#N)s1)c1nccs1
InChIInChI=1S/C9H7ClN4S2/c1-5(8-12-2-3-15-8)13-9-14-7(10)6(4-11)16-9/h2-3,5H,1H3,(H,13,14)
InChIKeyBAXGRMSJAOPAFC-UHFFFAOYSA-N
MW270.77 g/mol
LogP3.30
Rot. Bonds3

About 4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile

4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 106595609) has the molecular formula C9H7ClN4S2 and a molecular weight of 270.77 g/mol. Its IUPAC name is 4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile
PubChem CID106595609
Molecular FormulaC9H7ClN4S2
Molecular Weight270.77 g/mol
Exact Mass269.98
IUPAC Name4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile
SMILESCC(Nc1nc(Cl)c(C#N)s1)c1nccs1
InChIInChI=1S/C9H7ClN4S2/c1-5(8-12-2-3-15-8)13-9-14-7(10)6(4-11)16-9/h2-3,5H,1H3,(H,13,14)
InChIKeyBAXGRMSJAOPAFC-UHFFFAOYSA-N
XLogP3.30
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-[1-(1,3-thiazol-2-yl)propylamino]-1,3-thiazole-5-carbonitrile
CID 106595608
4-chloro-2-(1-pyridin-4-ylethylamino)-1,3-thiazole-5-carbonitrile
CID 106595169
2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile
CID 106595398
N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-amine
CID 63612751
2-chloro-6-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-4-carbonitrile
CID 83077497
2-(butan-2-ylamino)-4-chloro-1,3-thiazole-5-carbonitrile
CID 106594979
2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 63938853
1,3-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyrazolo[5,4-d][1,3]thiazol-5-amine
CID 72877150
4-chloro-2-(1-thiophen-2-ylpropylamino)-1,3-thiazole-5-carbonitrile
CID 106595404
2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile
CID 106596046
4,6-dimethyl-2-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-3-carbonitrile
CID 63612589
6-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-3-carbonitrile
CID 63611566

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile (CID 106595609) is 4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile is CC(Nc1nc(Cl)c(C#N)s1)c1nccs1.
What is the InChIKey of 4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile?
The InChIKey is BAXGRMSJAOPAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4S2/c1-5(8-12-2-3-15-8)13-9-14-7(10)6(4-11)16-9/h2-3,5H,1H3,(H,13,14).
What are the key properties of 4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 270.77 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106595609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).