6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine

C14H13ClN4O2S — CID 88922469

IUPAC6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine
SMILESC=Cc1nc(CNc2nc(Cl)ccc2[N+](=O)[O-])sc1/C=C\C
InChIInChI=1S/C14H13ClN4O2S/c1-3-5-11-9(4-2)17-13(22-11)8-16-14-10(19(20)21)6-7-12(15)18-14/h3-7H,2,8H2,1H3,(H,16,18)/b5-3-
InChIKeyDRUQVPQKNIWMQY-HYXAFXHYSA-N
MW336.80 g/mol
LogP4.39
Rot. Bonds6

About 6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine

6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine (PubChem CID 88922469) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine
PubChem CID88922469
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Name6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine
SMILESC=Cc1nc(CNc2nc(Cl)ccc2[N+](=O)[O-])sc1/C=C\C
InChIInChI=1S/C14H13ClN4O2S/c1-3-5-11-9(4-2)17-13(22-11)8-16-14-10(19(20)21)6-7-12(15)18-14/h3-7H,2,8H2,1H3,(H,16,18)/b5-3-
InChIKeyDRUQVPQKNIWMQY-HYXAFXHYSA-N
XLogP4.39
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine?
The IUPAC name of 6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine (CID 88922469) is 6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine is C=Cc1nc(CNc2nc(Cl)ccc2[N+](=O)[O-])sc1/C=C\C.
What is the InChIKey of 6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine?
The InChIKey is DRUQVPQKNIWMQY-HYXAFXHYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-3-5-11-9(4-2)17-13(22-11)8-16-14-10(19(20)21)6-7-12(15)18-14/h3-7H,2,8H2,1H3,(H,16,18)/b5-3-.
What are the key properties of 6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine?
6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine has a molecular weight of 336.80 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 88922469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).