3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile

C10H14ClN4OS+ — CID 7101845

IUPAC3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC[NH+]1CCOCC1
InChIInChI=1S/C10H13ClN4OS/c11-9-8(7-12)10(17-14-9)13-1-2-15-3-5-16-6-4-15/h13H,1-6H2/p+1
InChIKeyRKRFNFNVSLZSGO-UHFFFAOYSA-O
MW273.77 g/mol
LogP-0.00
Rot. Bonds4

About 3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile

3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 7101845) has the molecular formula C10H14ClN4OS+ and a molecular weight of 273.77 g/mol. Its IUPAC name is 3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile
PubChem CID7101845
Molecular FormulaC10H14ClN4OS+
Molecular Weight273.77 g/mol
Exact Mass273.06
IUPAC Name3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC[NH+]1CCOCC1
InChIInChI=1S/C10H13ClN4OS/c11-9-8(7-12)10(17-14-9)13-1-2-15-3-5-16-6-4-15/h13H,1-6H2/p+1
InChIKeyRKRFNFNVSLZSGO-UHFFFAOYSA-O
XLogP-0.00
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile (CID 7101845) is 3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCC[NH+]1CCOCC1.
What is the InChIKey of 3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is RKRFNFNVSLZSGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13ClN4OS/c11-9-8(7-12)10(17-14-9)13-1-2-15-3-5-16-6-4-15/h13H,1-6H2/p+1.
What are the key properties of 3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 273.77 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 7101845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).