2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid

C12H18N4O4S2 — CID 18550317

IUPAC2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid
SMILESCCCCCSc1nsc(NC(=O)NCC(=O)O)c1C(N)=O
InChIInChI=1S/C12H18N4O4S2/c1-2-3-4-5-21-11-8(9(13)19)10(22-16-11)15-12(20)14-6-7(17)18/h2-6H2,1H3,(H2,13,19)(H,17,18)(H2,14,15,20)
InChIKeyYINHUSFEOPIFRZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.73
Rot. Bonds9

About 2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid

2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid (PubChem CID 18550317) has the molecular formula C12H18N4O4S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid
PubChem CID18550317
Molecular FormulaC12H18N4O4S2
Molecular Weight346.43 g/mol
Exact Mass346.08
IUPAC Name2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid
SMILESCCCCCSc1nsc(NC(=O)NCC(=O)O)c1C(N)=O
InChIInChI=1S/C12H18N4O4S2/c1-2-3-4-5-21-11-8(9(13)19)10(22-16-11)15-12(20)14-6-7(17)18/h2-6H2,1H3,(H2,13,19)(H,17,18)(H2,14,15,20)
InChIKeyYINHUSFEOPIFRZ-UHFFFAOYSA-N
XLogP1.73
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid?
The IUPAC name of 2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid (CID 18550317) is 2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid.
What is the SMILES notation for 2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid?
The canonical SMILES for 2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid is CCCCCSc1nsc(NC(=O)NCC(=O)O)c1C(N)=O.
What is the InChIKey of 2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid?
The InChIKey is YINHUSFEOPIFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S2/c1-2-3-4-5-21-11-8(9(13)19)10(22-16-11)15-12(20)14-6-7(17)18/h2-6H2,1H3,(H2,13,19)(H,17,18)(H2,14,15,20).
What are the key properties of 2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid?
2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid has a molecular weight of 346.43 g/mol, XLogP of 1.73, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid is sourced from PubChem (CID 18550317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).