N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide

C16H16N4O6S2 — CID 134464909

IUPACN-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide
SMILESC=CCON(C1CN=Cc2nc(OC)sc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O6S2/c1-3-8-26-20(14-10-17-9-13-15(14)27-16(18-13)25-2)28(23,24)12-6-4-11(5-7-12)19(21)22/h3-7,9,14H,1,8,10H2,2H3
InChIKeyCITANMCNRXDAQD-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.34
Rot. Bonds8

About N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide

N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide (PubChem CID 134464909) has the molecular formula C16H16N4O6S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide
PubChem CID134464909
Molecular FormulaC16H16N4O6S2
Molecular Weight424.46 g/mol
Exact Mass424.05
IUPAC NameN-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide
SMILESC=CCON(C1CN=Cc2nc(OC)sc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O6S2/c1-3-8-26-20(14-10-17-9-13-15(14)27-16(18-13)25-2)28(23,24)12-6-4-11(5-7-12)19(21)22/h3-7,9,14H,1,8,10H2,2H3
InChIKeyCITANMCNRXDAQD-UHFFFAOYSA-N
XLogP2.34
TPSA124.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122668381
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477
6-methoxy-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-4-carboxamide
CID 174837157
methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate
CID 101084405
4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide
CID 141382047
N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100525941
4-nitro-N-prop-2-enoxybenzenesulfonamide
CID 134371089
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528993
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 166438438

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide?
The IUPAC name of N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide (CID 134464909) is N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide.
What is the SMILES notation for N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide?
The canonical SMILES for N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide is C=CCON(C1CN=Cc2nc(OC)sc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide?
The InChIKey is CITANMCNRXDAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6S2/c1-3-8-26-20(14-10-17-9-13-15(14)27-16(18-13)25-2)28(23,24)12-6-4-11(5-7-12)19(21)22/h3-7,9,14H,1,8,10H2,2H3.
What are the key properties of N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide?
N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide has a molecular weight of 424.46 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide is sourced from PubChem (CID 134464909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).