N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C21H24ClN7O5S2 — CID 58893716

IUPACN-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)NC(CNC(=S)C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N(C)C)sc2C1
InChIInChI=1S/C21H24ClN7O5S2/c1-27(2)21(32)14(25-18(31)20-26-13-6-7-28(3)10-16(13)36-20)9-23-19(35)17(30)24-11-4-5-12(22)15(8-11)29(33)34/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,23,35)(H,24,30)(H,25,31)
InChIKeyLFCSFSYOXHUEKM-UHFFFAOYSA-N
MW554.05 g/mol
LogP1.43
Rot. Bonds7

About N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 58893716) has the molecular formula C21H24ClN7O5S2 and a molecular weight of 554.05 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID58893716
Molecular FormulaC21H24ClN7O5S2
Molecular Weight554.05 g/mol
Exact Mass553.10
IUPAC NameN-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)NC(CNC(=S)C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N(C)C)sc2C1
InChIInChI=1S/C21H24ClN7O5S2/c1-27(2)21(32)14(25-18(31)20-26-13-6-7-28(3)10-16(13)36-20)9-23-19(35)17(30)24-11-4-5-12(22)15(8-11)29(33)34/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,23,35)(H,24,30)(H,25,31)
InChIKeyLFCSFSYOXHUEKM-UHFFFAOYSA-N
XLogP1.43
TPSA149.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.05
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 58893716) is N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)NC(CNC(=S)C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N(C)C)sc2C1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is LFCSFSYOXHUEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O5S2/c1-27(2)21(32)14(25-18(31)20-26-13-6-7-28(3)10-16(13)36-20)9-23-19(35)17(30)24-11-4-5-12(22)15(8-11)29(33)34/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,23,35)(H,24,30)(H,25,31).
What are the key properties of N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 554.05 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-nitroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 58893716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).