1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea

C17H15N5O2S — CID 155564892

IUPAC1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea
SMILES[H]/N=C1\NC(=O)/C(=C/c2cncc(-c3ccc(NC(=O)NC)cc3)c2)S1
InChIInChI=1S/C17H15N5O2S/c1-19-17(24)21-13-4-2-11(3-5-13)12-6-10(8-20-9-12)7-14-15(23)22-16(18)25-14/h2-9H,1H3,(H2,18,22,23)(H2,19,21,24)/b14-7-
InChIKeyMFOMNRXSNXKNFH-AUWJEWJLSA-N
MW353.41 g/mol
LogP2.64
Rot. Bonds3

About 1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea

1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea (PubChem CID 155564892) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea
PubChem CID155564892
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea
SMILES[H]/N=C1\NC(=O)/C(=C/c2cncc(-c3ccc(NC(=O)NC)cc3)c2)S1
InChIInChI=1S/C17H15N5O2S/c1-19-17(24)21-13-4-2-11(3-5-13)12-6-10(8-20-9-12)7-14-15(23)22-16(18)25-14/h2-9H,1H3,(H2,18,22,23)(H2,19,21,24)/b14-7-
InChIKeyMFOMNRXSNXKNFH-AUWJEWJLSA-N
XLogP2.64
TPSA106.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]methanesulfonamide
CID 155512072
N-[4-[2-amino-5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]methanesulfonamide
CID 155523946
2-[2,4-dioxo-5-(2-pyridinylmethylene)-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1810570
2-[2,4-dioxo-5-(4-pyridinylmethylene)-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1810579
(2E,5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-2-(pyridin-3-ylimino)-1,3-thiazolidin-4-one
CID 135493319
(2Z,5Z)-2-[(3-methylphenyl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135547125
(2Z,5Z)-2-((2,3-dimethylphenyl)imino)-5-(pyridin-3-ylmethylene)thiazolidin-4-one
CID 135547126
(2E,5Z)-2-[(3,4-dimethylphenyl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135547146
4-amino-3-(4-methylphenyl)-N-(3-pyridinylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 1300595
(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 5455880
3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide
CID 134140976
(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one
CID 134142431

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea (CID 155564892) is 1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea is [H]/N=C1\NC(=O)/C(=C/c2cncc(-c3ccc(NC(=O)NC)cc3)c2)S1.
What is the InChIKey of 1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea?
The InChIKey is MFOMNRXSNXKNFH-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-19-17(24)21-13-4-2-11(3-5-13)12-6-10(8-20-9-12)7-14-15(23)22-16(18)25-14/h2-9H,1H3,(H2,18,22,23)(H2,19,21,24)/b14-7-.
What are the key properties of 1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea?
1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea has a molecular weight of 353.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]-3-methylurea is sourced from PubChem (CID 155564892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).