2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid

C18H19N3O5S — CID 8978898

IUPAC2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
SMILESCOc1ccccc1NC(=S)N/N=C\c1ccc(OC)c(OC)c1C(=O)O
InChIInChI=1S/C18H19N3O5S/c1-24-13-7-5-4-6-12(13)20-18(27)21-19-10-11-8-9-14(25-2)16(26-3)15(11)17(22)23/h4-10H,1-3H3,(H,22,23)(H2,20,21,27)/b19-10-
InChIKeyQYRRYNOZPZJSNP-GRSHGNNSSA-N
MW389.43 g/mol
LogP2.73
Rot. Bonds7

About 2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid

2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid (PubChem CID 8978898) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
PubChem CID8978898
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
SMILESCOc1ccccc1NC(=S)N/N=C\c1ccc(OC)c(OC)c1C(=O)O
InChIInChI=1S/C18H19N3O5S/c1-24-13-7-5-4-6-12(13)20-18(27)21-19-10-11-8-9-14(25-2)16(26-3)15(11)17(22)23/h4-10H,1-3H3,(H,22,23)(H2,20,21,27)/b19-10-
InChIKeyQYRRYNOZPZJSNP-GRSHGNNSSA-N
XLogP2.73
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135683948
4-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
CID 54724958
3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
CID 54717649
1-(2-chlorophenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 75596656
6-[(E)-[[4-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
CID 86809619
2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate
CID 8979058
N-(2-methoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 2250526
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid (CID 8978898) is 2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid is COc1ccccc1NC(=S)N/N=C\c1ccc(OC)c(OC)c1C(=O)O.
What is the InChIKey of 2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid?
The InChIKey is QYRRYNOZPZJSNP-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-24-13-7-5-4-6-12(13)20-18(27)21-19-10-11-8-9-14(25-2)16(26-3)15(11)17(22)23/h4-10H,1-3H3,(H,22,23)(H2,20,21,27)/b19-10-.
What are the key properties of 2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid?
2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid has a molecular weight of 389.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 8978898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).