formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine

C14H21N5O4S — CID 157204676

IUPACformic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCOCC1.O=CO
InChIInChI=1S/C13H19N5O2S.CH2O2/c14-12(15)17-13-16-10-8(2-1-3-9(10)21-13)11(19)18-4-6-20-7-5-18;2-1-3/h8H,1-7H2,(H4,14,15,16,17);1H,(H,2,3)/t8-;/m0./s1
InChIKeyARFDSHASEQCOPE-QRPNPIFTSA-N
MW355.42 g/mol
LogP0.03
Rot. Bonds2

About formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine

formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine (PubChem CID 157204676) has the molecular formula C14H21N5O4S and a molecular weight of 355.42 g/mol. Its IUPAC name is formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine.

Molecular Properties

Compound Nameformic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
PubChem CID157204676
Molecular FormulaC14H21N5O4S
Molecular Weight355.42 g/mol
Exact Mass355.13
IUPAC Nameformic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCOCC1.O=CO
InChIInChI=1S/C13H19N5O2S.CH2O2/c14-12(15)17-13-16-10-8(2-1-3-9(10)21-13)11(19)18-4-6-20-7-5-18;2-1-3/h8H,1-7H2,(H4,14,15,16,17);1H,(H,2,3)/t8-;/m0./s1
InChIKeyARFDSHASEQCOPE-QRPNPIFTSA-N
XLogP0.03
TPSA144.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4,4-Difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid
CID 154919030
4-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155964591
2-[4-(Morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
CID 10040991
2-[4-(Piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
CID 10086553
2-(diaminomethylideneamino)-N,N-dipropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 10336332
N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 10381550
(4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 58695841
2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
CID 58695845
(4S)-2-(diaminomethylideneamino)-N,N-di(propan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 58695864
(4S)-2-(diaminomethylideneamino)-N,N-dipropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 58695878
2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
CID 58695901
2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid
CID 68681227

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The IUPAC name of formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine (CID 157204676) is formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine.
What is the SMILES notation for formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The canonical SMILES for formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine is NC(N)=Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCOCC1.O=CO.
What is the InChIKey of formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The InChIKey is ARFDSHASEQCOPE-QRPNPIFTSA-N. The full InChI is InChI=1S/C13H19N5O2S.CH2O2/c14-12(15)17-13-16-10-8(2-1-3-9(10)21-13)11(19)18-4-6-20-7-5-18;2-1-3/h8H,1-7H2,(H4,14,15,16,17);1H,(H,2,3)/t8-;/m0./s1.
What are the key properties of formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine has a molecular weight of 355.42 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine is sourced from PubChem (CID 157204676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).