N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide

C16H16N4O3S — CID 135431977

IUPACN-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1NC(=O)c1cccc(OC)c1
InChIInChI=1S/C16H16N4O3S/c1-9-8-24-16(18-9)13-12(21)7-20(14(13)17)19-15(22)10-4-3-5-11(6-10)23-2/h3-6,8,17,21H,7H2,1-2H3,(H,19,22)/b17-14-
InChIKeyXVXBRVQLWQKCSZ-VKAVYKQESA-N
MW344.40 g/mol
LogP2.37
Rot. Bonds4

About N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide

N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide (PubChem CID 135431977) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide
PubChem CID135431977
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC NameN-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1NC(=O)c1cccc(OC)c1
InChIInChI=1S/C16H16N4O3S/c1-9-8-24-16(18-9)13-12(21)7-20(14(13)17)19-15(22)10-4-3-5-11(6-10)23-2/h3-6,8,17,21H,7H2,1-2H3,(H,19,22)/b17-14-
InChIKeyXVXBRVQLWQKCSZ-VKAVYKQESA-N
XLogP2.37
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide?
The IUPAC name of N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide (CID 135431977) is N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide?
The canonical SMILES for N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1NC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide?
The InChIKey is XVXBRVQLWQKCSZ-VKAVYKQESA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-9-8-24-16(18-9)13-12(21)7-20(14(13)17)19-15(22)10-4-3-5-11(6-10)23-2/h3-6,8,17,21H,7H2,1-2H3,(H,19,22)/b17-14-.
What are the key properties of N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide?
N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide has a molecular weight of 344.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 135431977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).