[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid

C15H14N8O5S — CID 174995852

IUPAC[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid
SMILESCn1nnnc1C(=NOCN(C(=O)O)c1csc(NC(=O)O)n1)c1ccccc1
InChIInChI=1S/C15H14N8O5S/c1-22-12(18-20-21-22)11(9-5-3-2-4-6-9)19-28-8-23(15(26)27)10-7-29-13(16-10)17-14(24)25/h2-7H,8H2,1H3,(H,16,17)(H,24,25)(H,26,27)
InChIKeyKACBNSUJXOZKEZ-UHFFFAOYSA-N
MW418.40 g/mol
LogP1.67
Rot. Bonds7

About [2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid

[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid (PubChem CID 174995852) has the molecular formula C15H14N8O5S and a molecular weight of 418.40 g/mol. Its IUPAC name is [2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid.

Molecular Properties

Compound Name[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid
PubChem CID174995852
Molecular FormulaC15H14N8O5S
Molecular Weight418.40 g/mol
Exact Mass418.08
IUPAC Name[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid
SMILESCn1nnnc1C(=NOCN(C(=O)O)c1csc(NC(=O)O)n1)c1ccccc1
InChIInChI=1S/C15H14N8O5S/c1-22-12(18-20-21-22)11(9-5-3-2-4-6-9)19-28-8-23(15(26)27)10-7-29-13(16-10)17-14(24)25/h2-7H,8H2,1H3,(H,16,17)(H,24,25)(H,26,27)
InChIKeyKACBNSUJXOZKEZ-UHFFFAOYSA-N
XLogP1.67
TPSA167.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356
3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 66547557
2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 53247701
N-methyl-6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine
CID 59582521
tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate
CID 86647360
3-methoxy-2-methyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 89272926
2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide
CID 53483290
5-methoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentanamide
CID 89272878
(2E)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-2-propoxyiminopropanamide
CID 58567422
2,2-bis(2-methoxyethoxy)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 89272897
2-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione
CID 87259404
[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate
CID 172919975

Frequently Asked Questions

What is the IUPAC name of [2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid?
The IUPAC name of [2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid (CID 174995852) is [2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid.
What is the SMILES notation for [2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid?
The canonical SMILES for [2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid is Cn1nnnc1C(=NOCN(C(=O)O)c1csc(NC(=O)O)n1)c1ccccc1.
What is the InChIKey of [2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid?
The InChIKey is KACBNSUJXOZKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O5S/c1-22-12(18-20-21-22)11(9-5-3-2-4-6-9)19-28-8-23(15(26)27)10-7-29-13(16-10)17-14(24)25/h2-7H,8H2,1H3,(H,16,17)(H,24,25)(H,26,27).
What are the key properties of [2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid?
[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid has a molecular weight of 418.40 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid is sourced from PubChem (CID 174995852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).