3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

C17H21ClN4O3S3 — CID 18550680

IUPAC3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCN1CCCC1)Nc1snc(SCc2ccc(Cl)s2)c1C(=O)O
InChIInChI=1S/C17H21ClN4O3S3/c18-12-5-4-11(27-12)10-26-15-13(16(23)24)14(28-21-15)20-17(25)19-6-3-9-22-7-1-2-8-22/h4-5H,1-3,6-10H2,(H,23,24)(H2,19,20,25)
InChIKeyMHZIKEOGSJRJLT-UHFFFAOYSA-N
MW461.03 g/mol
LogP4.46
Rot. Bonds9

About 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18550680) has the molecular formula C17H21ClN4O3S3 and a molecular weight of 461.03 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18550680
Molecular FormulaC17H21ClN4O3S3
Molecular Weight461.03 g/mol
Exact Mass460.05
IUPAC Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCN1CCCC1)Nc1snc(SCc2ccc(Cl)s2)c1C(=O)O
InChIInChI=1S/C17H21ClN4O3S3/c18-12-5-4-11(27-12)10-26-15-13(16(23)24)14(28-21-15)20-17(25)19-6-3-9-22-7-1-2-8-22/h4-5H,1-3,6-10H2,(H,23,24)(H2,19,20,25)
InChIKeyMHZIKEOGSJRJLT-UHFFFAOYSA-N
XLogP4.46
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54309791
3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54386247
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549890
2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113931
5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60870321
methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
CID 171829869
3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550471
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549885
3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549927
3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550746
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549827
2-(5-chlorothiophen-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 110767662

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18550680) is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is O=C(NCCCN1CCCC1)Nc1snc(SCc2ccc(Cl)s2)c1C(=O)O.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is MHZIKEOGSJRJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S3/c18-12-5-4-11(27-12)10-26-15-13(16(23)24)14(28-21-15)20-17(25)19-6-3-9-22-7-1-2-8-22/h4-5H,1-3,6-10H2,(H,23,24)(H2,19,20,25).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 461.03 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).