2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole

C9H13ClN2S2 — CID 71640483

IUPAC2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole
SMILESClc1ncc(CSCC2CCNC2)s1
InChIInChI=1S/C9H13ClN2S2/c10-9-12-4-8(14-9)6-13-5-7-1-2-11-3-7/h4,7,11H,1-3,5-6H2
InChIKeyGMQHMDNSDOCOAY-UHFFFAOYSA-N
MW248.80 g/mol
LogP2.64
Rot. Bonds4

About 2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole

2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole (PubChem CID 71640483) has the molecular formula C9H13ClN2S2 and a molecular weight of 248.80 g/mol. Its IUPAC name is 2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole
PubChem CID71640483
Molecular FormulaC9H13ClN2S2
Molecular Weight248.80 g/mol
Exact Mass248.02
IUPAC Name2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole
SMILESClc1ncc(CSCC2CCNC2)s1
InChIInChI=1S/C9H13ClN2S2/c10-9-12-4-8(14-9)6-13-5-7-1-2-11-3-7/h4,7,11H,1-3,5-6H2
InChIKeyGMQHMDNSDOCOAY-UHFFFAOYSA-N
XLogP2.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[[(3S)-pyrrolidin-3-yl]methoxymethyl]-1,3-thiazole
CID 97163860
2-chloro-5-[[(3S)-piperidin-3-yl]sulfanylmethyl]-1,3-thiazole
CID 97163916
(3S)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
CID 71640351
4-(pyrrolidin-3-ylmethylsulfanylmethyl)pyridine
CID 71637133
2-chloro-5-[[(R)-[(3R)-piperidin-3-yl]methylsulfinyl]methyl]-1,3-thiazole
CID 97163906
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-methyl-1-piperidin-3-ylmethanamine;hydrochloride
CID 71642202
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine
CID 129324317
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]ethanol
CID 79765524
2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine
CID 97163842
3-[(5-chlorothiophen-2-yl)sulfanylmethyl]pyrrolidine
CID 117033083
3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 62769826
2-chloro-5-[[(S)-[(3S)-piperidin-3-yl]sulfinyl]methyl]-1,3-thiazole
CID 97163894

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole (CID 71640483) is 2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole is Clc1ncc(CSCC2CCNC2)s1.
What is the InChIKey of 2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole?
The InChIKey is GMQHMDNSDOCOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S2/c10-9-12-4-8(14-9)6-13-5-7-1-2-11-3-7/h4,7,11H,1-3,5-6H2.
What are the key properties of 2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole?
2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole has a molecular weight of 248.80 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(pyrrolidin-3-ylmethylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 71640483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).