[6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate

C21H22N6O3S3 — CID 142939873

IUPAC[6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate
SMILESC=NN/C(=N\C)Sc1ccc(Sc2ccc(OC)cc2)c(C(=O)Nc2nc(CCO)cs2)n1
InChIInChI=1S/C21H22N6O3S3/c1-22-20(27-23-2)33-17-9-8-16(32-15-6-4-14(30-3)5-7-15)18(25-17)19(29)26-21-24-13(10-11-28)12-31-21/h4-9,12,28H,2,10-11H2,1,3H3,(H,22,27)(H,24,26,29)
InChIKeyWYBYSPLUBJAUIQ-UHFFFAOYSA-N
MW502.65 g/mol
LogP3.77
Rot. Bonds9

About [6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate

[6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate (PubChem CID 142939873) has the molecular formula C21H22N6O3S3 and a molecular weight of 502.65 g/mol. Its IUPAC name is [6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate.

Molecular Properties

Compound Name[6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate
PubChem CID142939873
Molecular FormulaC21H22N6O3S3
Molecular Weight502.65 g/mol
Exact Mass502.09
IUPAC Name[6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate
SMILESC=NN/C(=N\C)Sc1ccc(Sc2ccc(OC)cc2)c(C(=O)Nc2nc(CCO)cs2)n1
InChIInChI=1S/C21H22N6O3S3/c1-22-20(27-23-2)33-17-9-8-16(32-15-6-4-14(30-3)5-7-15)18(25-17)19(29)26-21-24-13(10-11-28)12-31-21/h4-9,12,28H,2,10-11H2,1,3H3,(H,22,27)(H,24,26,29)
InChIKeyWYBYSPLUBJAUIQ-UHFFFAOYSA-N
XLogP3.77
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
CID 76902784
ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 76901080
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 18139552
3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid
CID 23092577
2-[2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetamide
CID 17436848
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide
CID 43140311
2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid;pyridine-2-carboxamide
CID 90241569
3-(4-methoxyphenyl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]propanamide
CID 16850053
N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]sulfanylpyridine-2-carboxamide
CID 25066799
N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 16850087
4-methoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30182781
2-[(4-methoxybenzoyl)amino]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 16916267

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate?
The IUPAC name of [6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate (CID 142939873) is [6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate.
What is the SMILES notation for [6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate?
The canonical SMILES for [6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate is C=NN/C(=N\C)Sc1ccc(Sc2ccc(OC)cc2)c(C(=O)Nc2nc(CCO)cs2)n1.
What is the InChIKey of [6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate?
The InChIKey is WYBYSPLUBJAUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S3/c1-22-20(27-23-2)33-17-9-8-16(32-15-6-4-14(30-3)5-7-15)18(25-17)19(29)26-21-24-13(10-11-28)12-31-21/h4-9,12,28H,2,10-11H2,1,3H3,(H,22,27)(H,24,26,29).
What are the key properties of [6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate?
[6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate has a molecular weight of 502.65 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]carbamoyl]-5-(4-methoxyphenyl)sulfanyl-2-pyridinyl] N'-methyl-N-(methylideneamino)carbamimidothioate is sourced from PubChem (CID 142939873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).