cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid

C14H20N2O4S — CID 120676830

IUPACcis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC12CCC(=O)N1C(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)CS2
InChIInChI=1S/C14H20N2O4S/c1-14-5-4-11(17)16(14)10(7-21-14)12(18)15-9-3-2-8(6-9)13(19)20/h8-10H,2-7H2,1H3,(H,15,18)(H,19,20)/t8-,9+,10?,14?/m0/s1
InChIKeyQTSUKCRLAKMFQT-RATVUEOZSA-N
MW312.39 g/mol
LogP0.81
Rot. Bonds3

About cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120676830) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120676830
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namecis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC12CCC(=O)N1C(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)CS2
InChIInChI=1S/C14H20N2O4S/c1-14-5-4-11(17)16(14)10(7-21-14)12(18)15-9-3-2-8(6-9)13(19)20/h8-10H,2-7H2,1H3,(H,15,18)(H,19,20)/t8-,9+,10?,14?/m0/s1
InChIKeyQTSUKCRLAKMFQT-RATVUEOZSA-N
XLogP0.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,7aS)-N-cyclopentyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95249508
N-cyclohexyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42892801
7a-methyl-5-oxo-N-pyrrolidin-3-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 119450759
4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79192079
1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid
CID 43170442
(3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 100596873
N-[(3-hydroxycyclobutyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 66005554
N-methoxy-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 60716851
N-(cyclobutylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71896465
N-(1-cyclopropylethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47113824
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
(3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 96792221

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 120676830) is cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid is CC12CCC(=O)N1C(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)CS2.
What is the InChIKey of cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is QTSUKCRLAKMFQT-RATVUEOZSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14-5-4-11(17)16(14)10(7-21-14)12(18)15-9-3-2-8(6-9)13(19)20/h8-10H,2-7H2,1H3,(H,15,18)(H,19,20)/t8-,9+,10?,14?/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).