4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid

C10H10ClN3O2S2 — CID 80693605

IUPAC4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1ncsc1CN(C)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C10H10ClN3O2S2/c1-5-6(17-4-12-5)3-14(2)10-13-8(11)7(18-10)9(15)16/h4H,3H2,1-2H3,(H,15,16)
InChIKeyOEVBOSMQPSMBCT-UHFFFAOYSA-N
MW303.80 g/mol
LogP2.90
Rot. Bonds4

About 4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid

4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80693605) has the molecular formula C10H10ClN3O2S2 and a molecular weight of 303.80 g/mol. Its IUPAC name is 4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID80693605
Molecular FormulaC10H10ClN3O2S2
Molecular Weight303.80 g/mol
Exact Mass302.99
IUPAC Name4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1ncsc1CN(C)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C10H10ClN3O2S2/c1-5-6(17-4-12-5)3-14(2)10-13-8(11)7(18-10)9(15)16/h4H,3H2,1-2H3,(H,15,16)
InChIKeyOEVBOSMQPSMBCT-UHFFFAOYSA-N
XLogP2.90
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid (CID 80693605) is 4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid is Cc1ncsc1CN(C)c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is OEVBOSMQPSMBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2S2/c1-5-6(17-4-12-5)3-14(2)10-13-8(11)7(18-10)9(15)16/h4H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 303.80 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80693605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).