CID 89378164

C6H6BN3O3S — CID 89378164

IUPAC—
SMILES[B]NC(C(=O)O)c1csc(NC=O)n1
InChIInChI=1S/C6H6BN3O3S/c7-10-4(5(12)13)3-1-14-6(9-3)8-2-11/h1-2,4,10H,(H,12,13)(H,8,9,11)
InChIKeyOETAXMKGKACKJV-UHFFFAOYSA-N
MW211.01 g/mol
LogP-0.49
Rot. Bonds5

About CID 89378164

CID 89378164 (PubChem CID 89378164) has the molecular formula C6H6BN3O3S and a molecular weight of 211.01 g/mol.

Molecular Properties

Compound NameCID 89378164
PubChem CID89378164
Molecular FormulaC6H6BN3O3S
Molecular Weight211.01 g/mol
Exact Mass211.02
IUPAC Name—
SMILES[B]NC(C(=O)O)c1csc(NC=O)n1
InChIInChI=1S/C6H6BN3O3S/c7-10-4(5(12)13)3-1-14-6(9-3)8-2-11/h1-2,4,10H,(H,12,13)(H,8,9,11)
InChIKeyOETAXMKGKACKJV-UHFFFAOYSA-N
XLogP-0.49
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.01
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate
CID 162317113
2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 11286886
2-(2-formamido-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 87949636
N-(4-amino-1,3-thiazol-2-yl)formamide
CID 87843150
2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid;hydrochloride
CID 173181360
2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54458077
N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]formamide
CID 143219890
2-(methoxyamino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 142632003
(2Z)-2-(2-aminoethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 21286885
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid
CID 14326067
2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54132484
2-amino-2-[2-(3-methylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527323

Frequently Asked Questions

What is the IUPAC name of CID 89378164?
The IUPAC name of CID 89378164 (CID 89378164) is not available.
What is the SMILES notation for CID 89378164?
The canonical SMILES for CID 89378164 is [B]NC(C(=O)O)c1csc(NC=O)n1.
What is the InChIKey of CID 89378164?
The InChIKey is OETAXMKGKACKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BN3O3S/c7-10-4(5(12)13)3-1-14-6(9-3)8-2-11/h1-2,4,10H,(H,12,13)(H,8,9,11).
What are the key properties of CID 89378164?
CID 89378164 has a molecular weight of 211.01 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89378164 is sourced from PubChem (CID 89378164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).