2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine

C11H13N7O2S — CID 88769208

IUPAC2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine
SMILESC=CCN(c1csc(N=C(N)N)n1)c1[nH]ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N7O2S/c1-2-5-17(9-7(18(19)20)3-4-14-9)8-6-21-11(15-8)16-10(12)13/h2-4,6,14H,1,5H2,(H4,12,13,15,16)
InChIKeyRBIWOFKWVCTLBF-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.61
Rot. Bonds6

About 2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine

2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine (PubChem CID 88769208) has the molecular formula C11H13N7O2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine
PubChem CID88769208
Molecular FormulaC11H13N7O2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine
SMILESC=CCN(c1csc(N=C(N)N)n1)c1[nH]ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N7O2S/c1-2-5-17(9-7(18(19)20)3-4-14-9)8-6-21-11(15-8)16-10(12)13/h2-4,6,14H,1,5H2,(H4,12,13,15,16)
InChIKeyRBIWOFKWVCTLBF-UHFFFAOYSA-N
XLogP1.61
TPSA139.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine (CID 88769208) is 2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine is C=CCN(c1csc(N=C(N)N)n1)c1[nH]ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine?
The InChIKey is RBIWOFKWVCTLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O2S/c1-2-5-17(9-7(18(19)20)3-4-14-9)8-6-21-11(15-8)16-10(12)13/h2-4,6,14H,1,5H2,(H4,12,13,15,16).
What are the key properties of 2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine?
2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine has a molecular weight of 307.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-nitro-1H-pyrrol-2-yl)-prop-2-enylamino]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 88769208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).